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IBS-ZINC02148739

 MMsINC code: MMs01795484
Type: Neutral
Formula: C25H29NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1ccc2c(OC(=O)C(C)=C2C)c1C)=O)c1ccc(c
c1)C
InChI:   InChI=1/C25H29NO6S/c1-7-15(3)22(26-33(29,30)19-10-8-14(2)9-11-19)25(28)31-21-13-12-20-16(4)17(5)24(27)32-23(20)18(21)6/h8-13,15,22,26H,7H2,1-6H3/t15-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.574 g/mol  logS: -6.97719  SlogP: 4.31444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629319  Sterimol/B1: 2.31041  Sterimol/B2: 3.02969  Sterimol/B3: 6.10653
  Sterimol/B4: 6.4467  Sterimol/L: 20.7244 
 
 Surface and Volume Properties
  Accessible surface: 719.743  Positive charged surface: 407.317  Negative charged surface: 312.426  Volume: 441.125
  Hydrophobic surface: 546.157  Hydrophilic surface: 173.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.